N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 434519
• 分子式: C16H21F3N4O3
• 平均质量: 374.3581496
• 单一同位素质量: 374.15657521
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c[nH]cc2)C1)C(=O)CCC(F)(F)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCC(F)(F)F)NC(=O)c1cc[nH]c1
• InChI: InChI=1S/C16H21F3N4O3/c1-2-21-15(26)12-7-11(22-14(25)10-4-6-20-8-10)9-23(12)13(24)3-5-16(17,18)19/h4,6,8,11-12,20H,2-3,5,7,9H2,1H3,(H,21,26)(H,22,25)/t11-,12-/m0/s1
• InChIKey: FGMQMYWADCMZAK-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• 别名: (4S)-N-ethyl-4-[(1H-pyrrol-3-ylcarbonyl)amino]-1-(4,4,4-trifluorobutanoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.4959135
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.11993393
• LogD (pH = 7.4): 0.11993375
• Log P: 0.119934075
• 摩尔折射率: 86.9574 cm^3
• 极化性: 32.333817 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.97
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7